2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid

C21H21F2N3O5S — CID 158393377

IUPAC2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid
SMILESN#Cc1ccc(C(F)F)nc1S[C@H](C[C@H](N)CO)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H17F2N3OS.C4H4O4/c18-16(19)14-7-6-12(9-20)17(22-14)24-15(8-13(21)10-23)11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-7,13,15-16,23H,8,10,21H2;1-2H,(H,5,6)(H,7,8)/t13-,15+;/m0./s1
InChIKeyGXFYYBHYHDGQNU-NQQJLSKUSA-N
MW465.48 g/mol
LogP3.15
Rot. Bonds9

About 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid

2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid (PubChem CID 158393377) has the molecular formula C21H21F2N3O5S and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid.

Molecular Properties

Compound Name2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid
PubChem CID158393377
Molecular FormulaC21H21F2N3O5S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid
SMILESN#Cc1ccc(C(F)F)nc1S[C@H](C[C@H](N)CO)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H17F2N3OS.C4H4O4/c18-16(19)14-7-6-12(9-20)17(22-14)24-15(8-13(21)10-23)11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-7,13,15-16,23H,8,10,21H2;1-2H,(H,5,6)(H,7,8)/t13-,15+;/m0./s1
InChIKeyGXFYYBHYHDGQNU-NQQJLSKUSA-N
XLogP3.15
TPSA157.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid?
The IUPAC name of 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid (CID 158393377) is 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid.
What is the SMILES notation for 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid?
The canonical SMILES for 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid is N#Cc1ccc(C(F)F)nc1S[C@H](C[C@H](N)CO)c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid?
The InChIKey is GXFYYBHYHDGQNU-NQQJLSKUSA-N. The full InChI is InChI=1S/C17H17F2N3OS.C4H4O4/c18-16(19)14-7-6-12(9-20)17(22-14)24-15(8-13(21)10-23)11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-7,13,15-16,23H,8,10,21H2;1-2H,(H,5,6)(H,7,8)/t13-,15+;/m0./s1.
What are the key properties of 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid?
2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid has a molecular weight of 465.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid is sourced from PubChem (CID 158393377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).